REMARK Name = BDB038506 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.092 0.336 -1.389 0.00 0.00 -0.012 A ATOM 2 C LIG 1 1.953 -0.120 -0.716 0.00 0.00 +0.052 A ATOM 3 C LIG 1 0.734 -0.210 -1.384 0.00 0.00 +0.129 A ATOM 4 N LIG 1 0.636 0.092 -2.690 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 1.715 0.552 -3.366 0.00 0.00 +0.047 A ATOM 6 C LIG 1 2.950 0.678 -2.736 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.431 -0.611 -0.694 0.00 0.00 -0.248 N ATOM 8 C LIG 1 -1.685 -0.780 -1.279 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -2.069 -0.726 -2.432 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -2.613 -1.096 -0.184 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.971 -1.358 -0.252 0.00 0.00 +0.019 A ATOM 12 C LIG 1 -4.682 -1.645 0.930 0.00 0.00 -0.015 A ATOM 13 C LIG 1 -3.933 -1.663 2.143 0.00 0.00 +0.019 A ATOM 14 C LIG 1 -2.550 -1.390 2.207 0.00 0.00 +0.061 A ATOM 15 C LIG 1 -1.907 -1.108 1.010 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -0.472 -0.793 0.742 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 -1.794 -1.434 3.506 0.00 0.00 +0.418 C ATOM 18 F LIG 1 -0.985 -0.349 3.674 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -0.968 -2.515 3.581 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -2.588 -1.484 4.608 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 -6.251 -1.982 0.922 0.00 0.00 +0.091 C ATOM 22 C LIG 1 -7.135 -1.254 -0.151 0.00 0.00 +0.040 C ATOM 23 C LIG 1 -8.233 -1.123 0.918 0.00 0.00 +0.006 C ATOM 24 C LIG 1 -7.124 -1.216 1.979 0.00 0.00 +0.040 C BRANCH 21 25 ATOM 25 O LIG 1 -6.449 -3.419 0.958 0.00 0.00 -0.384 OA ATOM 26 H LIG 1 -6.027 -3.743 0.143 0.00 0.00 +0.211 HD ENDBRANCH 21 25 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 28 ATOM 27 C LIG 1 4.638 1.238 0.432 0.00 0.00 +0.028 A ATOM 28 C LIG 1 4.405 0.440 -0.717 0.00 0.00 -0.007 A ATOM 29 C LIG 1 5.487 -0.294 -1.248 0.00 0.00 +0.010 A ATOM 30 C LIG 1 6.762 -0.237 -0.680 0.00 0.00 +0.019 A ATOM 31 C LIG 1 6.989 0.567 0.435 0.00 0.00 +0.052 A ATOM 32 C LIG 1 5.933 1.301 0.984 0.00 0.00 +0.031 A BRANCH 27 35 ATOM 33 C LIG 1 3.623 1.090 3.390 0.00 0.00 +0.152 C ATOM 34 N LIG 1 3.158 1.974 2.354 0.00 0.00 -0.317 N ATOM 35 C LIG 1 3.578 2.043 1.045 0.00 0.00 +0.164 A ATOM 36 N LIG 1 2.834 2.944 0.431 0.00 0.00 -0.129 NA ATOM 37 N LIG 1 1.941 3.468 1.334 0.00 0.00 -0.138 NA ATOM 38 C LIG 1 2.150 2.879 2.485 0.00 0.00 +0.225 A ENDBRANCH 27 35 BRANCH 31 39 ATOM 39 C LIG 1 8.296 0.639 1.019 0.00 0.00 +0.099 C ATOM 40 N LIG 1 9.348 0.690 1.507 0.00 0.00 -0.191 NA ENDBRANCH 31 39 ENDBRANCH 1 28 BRANCH 5 41 ATOM 41 C LIG 1 1.554 0.911 -4.824 0.00 0.00 +0.038 C ATOM 42 C LIG 1 1.660 2.356 -5.260 0.00 0.00 +0.010 C ATOM 43 C LIG 1 0.329 1.667 -5.284 0.00 0.00 +0.010 C ENDBRANCH 5 41 TORSDOF 8